2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde

C12H16O2 — CID 143139824

IUPAC2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCC(C)COC1=C(C=O)CC=CC=C1
InChIInChI=1S/C12H16O2/c1-10(2)9-14-12-7-5-3-4-6-11(12)8-13/h3-5,7-8,10H,6,9H2,1-2H3
InChIKeySUASMBITFCGFRD-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.63
Rot. Bonds4

About 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde

2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde (PubChem CID 143139824) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde.

Molecular Properties

Compound Name2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
PubChem CID143139824
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde
SMILESCC(C)COC1=C(C=O)CC=CC=C1
InChIInChI=1S/C12H16O2/c1-10(2)9-14-12-7-5-3-4-6-11(12)8-13/h3-5,7-8,10H,6,9H2,1-2H3
InChIKeySUASMBITFCGFRD-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181
4-(1-Ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545325
2-Fluoro-5-methoxy-4-[2-(2-methoxyethoxy)ethoxy]cyclohepta-1,3,5-triene-1-carbaldehyde
CID 143712951
(2Z,4E,6Z)-4-fluoro-5-methoxy-3-(2-methylprop-1-enyl)-2-[(E)-pent-1-enyl]nona-2,4,6,8-tetraenal
CID 163390902
4-Methoxycyclohexa-2,4-diene-1-carbaldehyde
CID 12679832
2-Ethoxybenzene-5-ide-1-carbaldehyde;yttrium
CID 59106148
4-Methoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88120255
4-Ethoxy-6-(oxomethylidene)cyclohexa-2,4-diene-1-carbaldehyde
CID 88672005
2-Prop-2-enoxycyclohexa-1,5-diene-1-carbaldehyde
CID 89093142
3-Propoxycyclohexa-2,4-diene-1-carbaldehyde
CID 89146276

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The IUPAC name of 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde (CID 143139824) is 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde.
What is the SMILES notation for 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The canonical SMILES for 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde is CC(C)COC1=C(C=O)CC=CC=C1.
What is the InChIKey of 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
The InChIKey is SUASMBITFCGFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-10(2)9-14-12-7-5-3-4-6-11(12)8-13/h3-5,7-8,10H,6,9H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde?
2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde has a molecular weight of 192.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)cyclohepta-1,3,5-triene-1-carbaldehyde is sourced from PubChem (CID 143139824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).